1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone

C10H11FN2O4 — CID 117357062

IUPAC1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc([N+](=O)[O-])cc(F)c1OC
InChIInChI=1S/C10H11FN2O4/c1-12-5-9(14)7-3-6(13(15)16)4-8(11)10(7)17-2/h3-4,12H,5H2,1-2H3
InChIKeyNIJPOGXYAQZABK-UHFFFAOYSA-N
MW242.21 g/mol
LogP1.14
Rot. Bonds5

About 1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone

1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone (PubChem CID 117357062) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is 1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone
PubChem CID117357062
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Name1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc([N+](=O)[O-])cc(F)c1OC
InChIInChI=1S/C10H11FN2O4/c1-12-5-9(14)7-3-6(13(15)16)4-8(11)10(7)17-2/h3-4,12H,5H2,1-2H3
InChIKeyNIJPOGXYAQZABK-UHFFFAOYSA-N
XLogP1.14
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
2-bromo-1-(3-bromo-2-methoxy-5-nitrophenyl)ethanone
CID 171008067
2-(2,6-difluoro-4-nitrophenoxy)acetic acid
CID 18794292
1-(3-fluoro-2-methoxy-5-nitrophenyl)propan-2-ol
CID 117329841
2-(3-fluoro-2-methoxy-5-nitrophenyl)propan-1-ol
CID 117329910
2-(3-fluoro-2-methoxy-5-nitrophenyl)-2-methylpropan-1-ol
CID 117359252
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-2-(methylamino)ethanone
CID 117369600
O-[(3-fluoro-2-methoxy-5-nitrophenyl)methyl]hydroxylamine
CID 117307657
3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
CID 117398663
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone (CID 117357062) is 1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone is CNCC(=O)c1cc([N+](=O)[O-])cc(F)c1OC.
What is the InChIKey of 1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone?
The InChIKey is NIJPOGXYAQZABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-12-5-9(14)7-3-6(13(15)16)4-8(11)10(7)17-2/h3-4,12H,5H2,1-2H3.
What are the key properties of 1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone?
1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone has a molecular weight of 242.21 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117357062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).